2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide

C62H51F6IrN3O-2 — CID 169301316

IUPAC2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)nc2ccccc21.CC1(C)c2ccc[c-]c2-c2ncccc2C1(C)C.[Ir]
InChIInChI=1S/C45H33F6N2O.C17H18N.Ir/c1-25(2)36-21-30(27-11-6-5-7-12-27)22-37(26(3)4)41(36)53-39-16-9-8-15-38(39)52-43(53)35-14-10-13-34-33-18-17-28(23-40(33)54-42(34)35)29-19-31(44(46,47)48)24-32(20-29)45(49,50)51;1-16(2)13-9-6-5-8-12(13)15-14(17(16,3)4)10-7-11-18-15;/h5-13,15-26H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;
InChIKeyRMPPZBMUYYCTKI-UHFFFAOYSA-N
MW1160.31 g/mol
LogP18.13
Rot. Bonds6

About 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide

2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide (PubChem CID 169301316) has the molecular formula C62H51F6IrN3O-2 and a molecular weight of 1160.31 g/mol. Its IUPAC name is 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide.

Molecular Properties

Compound Name2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
PubChem CID169301316
Molecular FormulaC62H51F6IrN3O-2
Molecular Weight1160.31 g/mol
Exact Mass1160.36
IUPAC Name2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)nc2ccccc21.CC1(C)c2ccc[c-]c2-c2ncccc2C1(C)C.[Ir]
InChIInChI=1S/C45H33F6N2O.C17H18N.Ir/c1-25(2)36-21-30(27-11-6-5-7-12-27)22-37(26(3)4)41(36)53-39-16-9-8-15-38(39)52-43(53)35-14-10-13-34-33-18-17-28(23-40(33)54-42(34)35)29-19-31(44(46,47)48)24-32(20-29)45(49,50)51;1-16(2)13-9-6-5-8-12(13)15-14(17(16,3)4)10-7-11-18-15;/h5-13,15-26H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;
InChIKeyRMPPZBMUYYCTKI-UHFFFAOYSA-N
XLogP18.13
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.31
LogP ≤ 518.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?
The IUPAC name of 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide (CID 169301316) is 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide.
What is the SMILES notation for 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?
The canonical SMILES for 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)nc2ccccc21.CC1(C)c2ccc[c-]c2-c2ncccc2C1(C)C.[Ir].
What is the InChIKey of 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?
The InChIKey is RMPPZBMUYYCTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33F6N2O.C17H18N.Ir/c1-25(2)36-21-30(27-11-6-5-7-12-27)22-37(26(3)4)41(36)53-39-16-9-8-15-38(39)52-43(53)35-14-10-13-34-33-18-17-28(23-40(33)54-42(34)35)29-19-31(44(46,47)48)24-32(20-29)45(49,50)51;1-16(2)13-9-6-5-8-12(13)15-14(17(16,3)4)10-7-11-18-15;/h5-13,15-26H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;.
What are the key properties of 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?
2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide has a molecular weight of 1160.31 g/mol, XLogP of 18.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide is sourced from PubChem (CID 169301316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).